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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
composite | G1 | 38 |
---|---|---|
G2MP2 | 36 | |
G2 | 35 | |
G3 | 25 | |
G3B3 | 24 | |
CBS-Q | 29 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -123 | -98 | -94 | -103 | -76 | -76 | -73 | -73 | -74 | -74 | -76 | -70 | -71 | -71 | -67 | -70 | -71 | -70 | |
density functional | LSDA | 3 | 4 | -0 | 17 | 17 | 18 | 16 | 15 | 18 | 15 | 19 | 19 | 22 | 20 | |||||
BLYP | 14 | 19 | 15 | 13 | 25 | 25 | 25 | 24 | 23 | 24 | 22 | 25 | 25 | |||||||
B1B95 | -11 | -7 | -13 | 8 | 8 | 8 | 8 | 7 | 9 | 6 | 10 | 10 | 14 | 11 | ||||||
B3LYP | -7 | 0 | -1 | -5 | 12 | 11 | 13 | 12 | 11 | 12 | 10 | 13 | 13 | 13 | 16 | 14 | 14 | |||
B3LYPultrafine | 12 | |||||||||||||||||||
B3PW91 | -20 | -14 | -15 | -21 | -3 | -3 | -2 | -3 | -3 | -3 | -4 | -1 | -1 | |||||||
mPW1PW91 | -28 | -21 | -21 | -27 | -9 | -9 | -8 | -8 | -9 | -8 | -10 | -6 | -7 | -3 | -5 | |||||
M06-2X | -15 | -10 | -10 | -14 | 8 | 7 | 8 | 6 | 5 | 9 | 4 | 10 | 9 | 13 | 10 | |||||
PBEPBE | 0 | 4 | 0 | -3 | 9 | 9 | 10 | 9 | 8 | 9 | 7 | 11 | 10 | 14 | 11 | |||||
PBE1PBE | -28 | -21 | -27 | -8 | -8 | -8 | -8 | -9 | -8 | -9 | -6 | -6 | -2 | -5 | ||||||
HSEh1PBE | -28 | -20 | -21 | -27 | -9 | -9 | -8 | -8 | -9 | -8 | -10 | -6 | -6 | -2 | -5 | |||||
TPSSh | -3 | -3 | -4 | -2 | ||||||||||||||||
wB97X-D | -14 | 2 | 3 | 2 | 1 | 3 | 5 | 6 | ||||||||||||
B97D3 | 7 | 11 | 12 | 11 | 14 | 10 | 12 | 13 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -68 | -44 | -35 | -49 | -9 | -8 | -4 | -7 | -6 | 1 | -4 | -4 | 6 | 4 | 10 | ||||
MP2=FULL | -68 | -44 | -35 | -49 | -10 | -8 | -4 | -7 | -5 | -0 | -5 | -4 | 4 | 4 | 8 | |||||
MP3 | -6 | -4 | ||||||||||||||||||
MP3=FULL | -7 | -2 | ||||||||||||||||||
MP4 | -23 | 8 | 11 | 21 | ||||||||||||||||
Configuration interaction | CID | -42 | -42 | -46 | -15 | -14 | ||||||||||||||
CISD | -38 | -40 | -43 | -14 | -13 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -25 | -25 | -29 | 3 | 4 | 7 | 3 | 5 | 9 | 5 | 8 | 11 | 13 | 13 | |||||
QCISD(T) | 9 | 13 | 15 | 20 | 21 | 22 | ||||||||||||||
Coupled Cluster | CCD | -34 | -29 | -38 | -1 | 1 | 3 | 0 | 2 | 7 | 2 | 5 | 10 | 11 | 13 | |||||
CCSD | 0 | 6 | 9 | |||||||||||||||||
CCSD(T) | 8 | 12 | 14 | 19 | 68 | 20 | 21 | 22 | ||||||||||||
CCSD(T)=FULL | 7 | 14 | 16 | 19 | 19 | 19 | 10 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -94 | -97 | -100 | -99 | -71 | ||||
density functional | B3LYP | -2 | -3 | -7 | -6 | 13 | ||||
PBEPBE | 10 | |||||||||
Moller Plesset perturbation | MP2 | -39 | -38 | -43 | -42 | 7 |
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